5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid

C12H17NO5 — CID 102688738

IUPAC5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CC3CCC2O3)O1
InChIInChI=1S/C12H17NO5/c14-11(9-3-4-10(18-9)12(15)16)13-7-5-6-1-2-8(7)17-6/h6-10H,1-5H2,(H,13,14)(H,15,16)
InChIKeyPKYLVZFQYJQXBC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.05
Rot. Bonds3

About 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid

5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102688738) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102688738
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC2CC3CCC2O3)O1
InChIInChI=1S/C12H17NO5/c14-11(9-3-4-10(18-9)12(15)16)13-7-5-6-1-2-8(7)17-6/h6-10H,1-5H2,(H,13,14)(H,15,16)
InChIKeyPKYLVZFQYJQXBC-UHFFFAOYSA-N
XLogP0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid (CID 102688738) is 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)NC2CC3CCC2O3)O1.
What is the InChIKey of 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is PKYLVZFQYJQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-11(9-3-4-10(18-9)12(15)16)13-7-5-6-1-2-8(7)17-6/h6-10H,1-5H2,(H,13,14)(H,15,16).
What are the key properties of 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).